#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:29:29 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7157997
loop_
_publ_author_name
'Kong, Xiang-Kai'
'Xiong, Zhi-Min'
'Zhi, Xiang'
'Meng, Xue-Ling'
'Zhao, Jing-Feng'
'Chen, Wen'
'Zhang, Hongbin'
_publ_section_title
;
 Lewis acid mediated cyclization: synthesis of 2 spirocyclohexylindolines.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4043
_journal_page_last               4047
_journal_paper_doi               10.1039/d1ob00293g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C26 H37 N O6'
_chemical_formula_sum            'C26 H37 N O6'
_chemical_formula_weight         459.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26s4dk
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5546(4)
_cell_length_b                   19.3096(6)
_cell_length_c                   8.6608(3)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.3826
_cell_measurement_theta_min      3.8105
_cell_volume                     2426.74(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10507
_diffrn_reflns_theta_full        72.38
_diffrn_reflns_theta_max         72.38
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details
;

Flack x determined using 1375 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3784
_reflns_number_total             3811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00293g2.cif
_cod_data_source_block           zhb_kxk1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157995--7158001.cif.
;
_cod_database_code               7157997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.44548(8) 0.77806(6) 0.58090(13) 0.0144(2) Uani d . . . 1 . .
O O2 0.49023(9) 0.63271(6) 0.76342(14) 0.0183(3) Uani d . . . 1 . .
O O3 0.58057(9) 0.77322(6) 0.72996(15) 0.0184(3) Uani d . . . 1 . .
O O4 0.48786(10) 0.52823(6) 0.64662(15) 0.0219(3) Uani d . . . 1 . .
O O5 0.57517(8) 0.82563(6) 0.37876(13) 0.0148(2) Uani d . . . 1 . .
O O6 0.65587(9) 0.74088(6) 0.27127(16) 0.0201(3) Uani d . . . 1 . .
N N1 0.55257(10) 0.60931(7) 0.33622(17) 0.0156(3) Uani d . . . 1 . .
H H12 0.540641 0.585234 0.250747 0.019 Uiso calc U . R 1 . .
C C1 0.44619(13) 0.89068(9) 0.7172(2) 0.0199(4) Uani d . . . 1 . .
H H9 0.505219 0.881818 0.77618 0.03 Uiso calc U . R 1 . .
H H8 0.408737 0.921541 0.776595 0.03 Uiso calc U . R 1 . .
H H1 0.457321 0.912551 0.618257 0.03 Uiso calc U . R 1 . .
C C2 0.39533(11) 0.82247(9) 0.68696(19) 0.0158(3) Uani d . . . 1 . .
C C3 0.53184(11) 0.75722(8) 0.61688(19) 0.0135(3) Uani d . . . 1 . .
C C4 0.56559(11) 0.71151(7) 0.48640(18) 0.0126(3) Uani d . . . 1 . .
C C5 0.49171(11) 0.66212(8) 0.39694(18) 0.0129(3) Uani d . . . 1 . .
C C6 0.42321(11) 0.62867(8) 0.50805(19) 0.0149(3) Uani d . . . 1 . .
H H13 0.388157 0.667488 0.552388 0.018 Uiso calc U . R 1 . .
C C7 0.47119(12) 0.58960(8) 0.6437(2) 0.0156(3) Uani d . . . 1 . .
C C8 0.54551(14) 0.60495(10) 0.8954(2) 0.0241(4) Uani d . . . 1 . .
H H15 0.514735 0.56429 0.935309 0.036 Uiso calc U . R 1 . .
H H2 0.553018 0.64028 0.976692 0.036 Uiso calc U . R 1 . .
H H14 0.606174 0.591523 0.86364 0.036 Uiso calc U . R 1 . .
C C9 0.30377(12) 0.83502(9) 0.5926(2) 0.0199(4) Uani d . . . 1 . .
H H3 0.315211 0.858103 0.495184 0.03 Uiso calc U . R 1 . .
H H38 0.26437 0.864416 0.651929 0.03 Uiso calc U . R 1 . .
H H4 0.272993 0.790606 0.570266 0.03 Uiso calc U . R 1 . .
C C10 0.38187(12) 0.78241(8) 0.8342(2) 0.0173(3) Uani d . . . 1 . .
H H7 0.349056 0.739141 0.808059 0.026 Uiso calc U . R 1 . .
H H6 0.345762 0.810351 0.902002 0.026 Uiso calc U . R 1 . .
H H5 0.442081 0.771848 0.88751 0.026 Uiso calc U . R 1 . .
C C11 0.64220(11) 0.66069(8) 0.5348(2) 0.0149(3) Uani d . . . 1 . .
C C12 0.71690(13) 0.66550(9) 0.6433(2) 0.0184(3) Uani d . . . 1 . .
H H28 0.723991 0.704479 0.710056 0.022 Uiso calc U . R 1 . .
C C13 0.78186(13) 0.61186(10) 0.6528(2) 0.0227(4) Uani d . . . 1 . .
H H27 0.832597 0.613633 0.728636 0.027 Uiso calc U . R 1 . .
C C14 0.77218(13) 0.55592(9) 0.5513(2) 0.0242(4) Uani d . . . 1 . .
H H10 0.81749 0.520404 0.557307 0.029 Uiso calc U . R 1 . .
C C15 0.69748(13) 0.55094(8) 0.4411(2) 0.0214(4) Uani d . . . 1 . .
H H11 0.691429 0.512799 0.371799 0.026 Uiso calc U . R 1 . .
C C16 0.63187(12) 0.60369(8) 0.4358(2) 0.0168(3) Uani d . . . 1 . .
C C17 0.35277(12) 0.58256(8) 0.4171(2) 0.0175(3) Uani d . . . 1 . .
H H16 0.311626 0.560961 0.489136 0.021 Uiso calc U . R 1 . .
H H17 0.385223 0.545081 0.365348 0.021 Uiso calc U . R 1 . .
C C18 0.29520(12) 0.62508(9) 0.2952(2) 0.0181(4) Uani d . . . 1 . .
H H18 0.266718 0.664479 0.349283 0.022 Uiso calc U . R 1 . .
C C19 0.35999(12) 0.65527(9) 0.1819(2) 0.0184(3) Uani d . . . 1 . .
H H19 0.389029 0.617037 0.127138 0.022 Uiso calc U . R 1 . .
H H20 0.323998 0.683714 0.103705 0.022 Uiso calc U . R 1 . .
C C20 0.43498(11) 0.69989(8) 0.26510(19) 0.0156(3) Uani d . . . 1 . .
H H22 0.40588 0.741195 0.308295 0.019 Uiso calc U . R 1 . .
H H21 0.477237 0.716173 0.188537 0.019 Uiso calc U . R 1 . .
C C21 0.21807(13) 0.58272(9) 0.2137(2) 0.0233(4) Uani d . . . 1 . .
H H23 0.179763 0.612735 0.143839 0.035 Uiso calc U . R 1 . .
H H24 0.180165 0.562458 0.290784 0.035 Uiso calc U . R 1 . .
H H25 0.244494 0.545638 0.153837 0.035 Uiso calc U . R 1 . .
C C22 0.60512(11) 0.76070(8) 0.36478(19) 0.0137(3) Uani d . . . 1 . .
C C23 0.60130(12) 0.87952(8) 0.2679(2) 0.0164(3) Uani d . . . 1 . .
C C24 0.56146(14) 0.86209(10) 0.1058(2) 0.0258(4) Uani d . . . 1 . .
H H30 0.590967 0.820082 0.069792 0.039 Uiso calc U . R 1 . .
H H29 0.572675 0.900586 0.035979 0.039 Uiso calc U . R 1 . .
H H31 0.494974 0.854313 0.106799 0.039 Uiso calc U . R 1 . .
C C25 0.55431(13) 0.94381(8) 0.3281(2) 0.0214(4) Uani d . . . 1 . .
H H34 0.488219 0.934866 0.331453 0.032 Uiso calc U . R 1 . .
H H32 0.563372 0.98297 0.258866 0.032 Uiso calc U . R 1 . .
H H33 0.581203 0.954827 0.432402 0.032 Uiso calc U . R 1 . .
C C26 0.70572(12) 0.88824(9) 0.2761(2) 0.0212(4) Uani d . . . 1 . .
H H36 0.729356 0.894689 0.384233 0.032 Uiso calc U . R 1 . .
H H35 0.721233 0.928813 0.215337 0.032 Uiso calc U . R 1 . .
H H37 0.733671 0.846825 0.23412 0.032 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.87(13) ?
C7 O2 C8 . . 116.68(13) ?
C22 O5 C23 . . 119.82(13) ?
C16 N1 C5 . . 109.00(13) ?
C16 N1 H12 . . 125.5 ?
C5 N1 H12 . . 125.5 ?
C2 C1 H9 . . 109.5 ?
C2 C1 H8 . . 109.5 ?
H9 C1 H8 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H9 C1 H1 . . 109.5 ?
H8 C1 H1 . . 109.5 ?
O1 C2 C10 . . 109.04(13) ?
O1 C2 C1 . . 110.44(12) ?
C10 C2 C1 . . 112.90(14) ?
O1 C2 C9 . . 102.15(13) ?
C10 C2 C9 . . 111.48(14) ?
C1 C2 C9 . . 110.30(14) ?
O3 C3 O1 . . 126.71(15) ?
O3 C3 C4 . . 122.77(15) ?
O1 C3 C4 . . 110.43(14) ?
C11 C4 C3 . . 115.83(13) ?
C11 C4 C22 . . 106.15(12) ?
C3 C4 C22 . . 107.51(12) ?
C11 C4 C5 . . 101.59(12) ?
C3 C4 C5 . . 117.21(13) ?
C22 C4 C5 . . 107.83(12) ?
N1 C5 C20 . . 111.44(13) ?
N1 C5 C6 . . 111.11(12) ?
C20 C5 C6 . . 108.58(13) ?
N1 C5 C4 . . 100.72(12) ?
C20 C5 C4 . . 112.35(12) ?
C6 C5 C4 . . 112.54(12) ?
C7 C6 C17 . . 111.03(13) ?
C7 C6 C5 . . 113.63(13) ?
C17 C6 C5 . . 110.75(13) ?
C7 C6 H13 . . 107.0 ?
C17 C6 H13 . . 107.0 ?
C5 C6 H13 . . 107.0 ?
O4 C7 O2 . . 124.25(16) ?
O4 C7 C6 . . 125.57(16) ?
O2 C7 C6 . . 110.14(14) ?
O2 C8 H15 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H15 C8 H2 . . 109.5 ?
O2 C8 H14 . . 109.5 ?
H15 C8 H14 . . 109.5 ?
H2 C8 H14 . . 109.5 ?
C2 C9 H3 . . 109.5 ?
C2 C9 H38 . . 109.5 ?
H3 C9 H38 . . 109.5 ?
C2 C9 H4 . . 109.5 ?
H3 C9 H4 . . 109.5 ?
H38 C9 H4 . . 109.5 ?
C2 C10 H7 . . 109.5 ?
C2 C10 H6 . . 109.5 ?
H7 C10 H6 . . 109.5 ?
C2 C10 H5 . . 109.5 ?
H7 C10 H5 . . 109.5 ?
H6 C10 H5 . . 109.5 ?
C12 C11 C16 . . 120.75(15) ?
C12 C11 C4 . . 131.68(15) ?
C16 C11 C4 . . 107.34(14) ?
C11 C12 C13 . . 118.80(17) ?
C11 C12 H28 . . 120.6 ?
C13 C12 H28 . . 120.6 ?
C14 C13 C12 . . 120.10(18) ?
C14 C13 H27 . . 120.0 ?
C12 C13 H27 . . 120.0 ?
C15 C14 C13 . . 121.41(16) ?
C15 C14 H10 . . 119.3 ?
C13 C14 H10 . . 119.3 ?
C14 C15 C16 . . 117.92(17) ?
C14 C15 H11 . . 121.0 ?
C16 C15 H11 . . 121.0 ?
N1 C16 C15 . . 127.65(17) ?
N1 C16 C11 . . 111.34(14) ?
C15 C16 C11 . . 120.98(17) ?
C6 C17 C18 . . 110.57(14) ?
C6 C17 H16 . . 109.5 ?
C18 C17 H16 . . 109.5 ?
C6 C17 H17 . . 109.5 ?
C18 C17 H17 . . 109.5 ?
H16 C17 H17 . . 108.1 ?
C21 C18 C19 . . 112.20(15) ?
C21 C18 C17 . . 112.11(14) ?
C19 C18 C17 . . 108.33(13) ?
C21 C18 H18 . . 108.0 ?
C19 C18 H18 . . 108.0 ?
C17 C18 H18 . . 108.0 ?
C20 C19 C18 . . 111.51(14) ?
C20 C19 H19 . . 109.3 ?
C18 C19 H19 . . 109.3 ?
C20 C19 H20 . . 109.3 ?
C18 C19 H20 . . 109.3 ?
H19 C19 H20 . . 108.0 ?
C19 C20 C5 . . 113.91(13) ?
C19 C20 H22 . . 108.8 ?
C5 C20 H22 . . 108.8 ?
C19 C20 H21 . . 108.8 ?
C5 C20 H21 . . 108.8 ?
H22 C20 H21 . . 107.7 ?
C18 C21 H23 . . 109.5 ?
C18 C21 H24 . . 109.5 ?
H23 C21 H24 . . 109.5 ?
C18 C21 H25 . . 109.5 ?
H23 C21 H25 . . 109.5 ?
H24 C21 H25 . . 109.5 ?
O6 C22 O5 . . 125.63(15) ?
O6 C22 C4 . . 122.66(14) ?
O5 C22 C4 . . 111.71(13) ?
O5 C23 C24 . . 110.15(13) ?
O5 C23 C26 . . 110.57(13) ?
C24 C23 C26 . . 112.11(15) ?
O5 C23 C25 . . 101.83(13) ?
C24 C23 C25 . . 110.32(15) ?
C26 C23 C25 . . 111.41(14) ?
C23 C24 H30 . . 109.5 ?
C23 C24 H29 . . 109.5 ?
H30 C24 H29 . . 109.5 ?
C23 C24 H31 . . 109.5 ?
H30 C24 H31 . . 109.5 ?
H29 C24 H31 . . 109.5 ?
C23 C25 H34 . . 109.5 ?
C23 C25 H32 . . 109.5 ?
H34 C25 H32 . . 109.5 ?
C23 C25 H33 . . 109.5 ?
H34 C25 H33 . . 109.5 ?
H32 C25 H33 . . 109.5 ?
C23 C26 H36 . . 109.5 ?
C23 C26 H35 . . 109.5 ?
H36 C26 H35 . . 109.5 ?
C23 C26 H37 . . 109.5 ?
H36 C26 H37 . . 109.5 ?
H35 C26 H37 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.334(2) ?
O1 C2 . 1.4886(18) ?
O2 C7 . 1.342(2) ?
O2 C8 . 1.449(2) ?
O3 C3 . 1.204(2) ?
O4 C7 . 1.209(2) ?
O5 C22 . 1.336(2) ?
O5 C23 . 1.4853(18) ?
O6 C22 . 1.200(2) ?
N1 C16 . 1.391(2) ?
N1 C5 . 1.474(2) ?
N1 H12 . 0.88 ?
C1 C2 . 1.523(2) ?
C1 H9 . 0.98 ?
C1 H8 . 0.98 ?
C1 H1 . 0.98 ?
C2 C10 . 1.517(2) ?
C2 C9 . 1.527(2) ?
C3 C4 . 1.544(2) ?
C4 C11 . 1.520(2) ?
C4 C22 . 1.561(2) ?
C4 C5 . 1.593(2) ?
C5 C20 . 1.540(2) ?
C5 C6 . 1.577(2) ?
C6 C7 . 1.520(2) ?
C6 C17 . 1.530(2) ?
C6 H13 . 1.0 ?
C8 H15 . 0.98 ?
C8 H2 . 0.98 ?
C8 H14 . 0.98 ?
C9 H3 . 0.98 ?
C9 H38 . 0.98 ?
C9 H4 . 0.98 ?
C10 H7 . 0.98 ?
C10 H6 . 0.98 ?
C10 H5 . 0.98 ?
C11 C12 . 1.384(3) ?
C11 C16 . 1.396(2) ?
C12 C13 . 1.400(3) ?
C12 H28 . 0.95 ?
C13 C14 . 1.393(3) ?
C13 H27 . 0.95 ?
C14 C15 . 1.393(3) ?
C14 H10 . 0.95 ?
C15 C16 . 1.395(2) ?
C15 H11 . 0.95 ?
C17 C18 . 1.534(2) ?
C17 H16 . 0.99 ?
C17 H17 . 0.99 ?
C18 C21 . 1.518(2) ?
C18 C19 . 1.528(2) ?
C18 H18 . 1.0 ?
C19 C20 . 1.527(2) ?
C19 H19 . 0.99 ?
C19 H20 . 0.99 ?
C20 H22 . 0.99 ?
C20 H21 . 0.99 ?
C21 H23 . 0.98 ?
C21 H24 . 0.98 ?
C21 H25 . 0.98 ?
C23 C24 . 1.515(2) ?
C23 C26 . 1.525(2) ?
C23 C25 . 1.528(2) ?
C24 H30 . 0.98 ?
C24 H29 . 0.98 ?
C24 H31 . 0.98 ?
C25 H34 . 0.98 ?
C25 H32 . 0.98 ?
C25 H33 . 0.98 ?
C26 H36 . 0.98 ?
C26 H35 . 0.98 ?
C26 H37 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H12 O4 2_564 0.88 2.47 3.2246(19) 144.3 ?
C1 H9 O3 . 0.98 2.41 2.991(2) 117.2 ?
C6 H13 O1 . 1.00 2.30 2.9653(19) 123.1 ?
C8 H15 O4 2_565 0.98 2.61 3.512(2) 153.3 ?
C9 H4 O6 4_465 0.98 2.60 3.113(2) 112.7 ?
C10 H5 O3 . 0.98 2.52 3.101(2) 117.8 ?
C20 H22 O1 . 0.99 2.49 3.117(2) 120.9 ?
C24 H30 O6 . 0.98 2.45 3.019(2) 116.3 ?
C26 H37 O6 . 0.98 2.37 2.936(2) 115.9 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C10 . . . . -64.80(18) ?
C3 O1 C2 C1 . . . . 59.81(19) ?
C3 O1 C2 C9 . . . . 177.12(13) ?
C2 O1 C3 O3 . . . . -3.9(2) ?
C2 O1 C3 C4 . . . . 179.51(12) ?
O3 C3 C4 C11 . . . . 28.1(2) ?
O1 C3 C4 C11 . . . . -155.15(13) ?
O3 C3 C4 C22 . . . . -90.37(18) ?
O1 C3 C4 C22 . . . . 86.38(15) ?
O3 C3 C4 C5 . . . . 148.08(15) ?
O1 C3 C4 C5 . . . . -35.18(18) ?
C16 N1 C5 C20 . . . . 148.39(13) ?
C16 N1 C5 C6 . . . . -90.38(15) ?
C16 N1 C5 C4 . . . . 29.05(16) ?
C11 C4 C5 N1 . . . . -29.95(14) ?
C3 C4 C5 N1 . . . . -157.21(13) ?
C22 C4 C5 N1 . . . . 81.40(14) ?
C11 C4 C5 C20 . . . . -148.64(13) ?
C3 C4 C5 C20 . . . . 84.10(17) ?
C22 C4 C5 C20 . . . . -37.28(17) ?
C11 C4 C5 C6 . . . . 88.43(14) ?
C3 C4 C5 C6 . . . . -38.82(17) ?
C22 C4 C5 C6 . . . . -160.21(12) ?
N1 C5 C6 C7 . . . . 57.06(18) ?
C20 C5 C6 C7 . . . . 179.96(13) ?
C4 C5 C6 C7 . . . . -55.03(17) ?
N1 C5 C6 C17 . . . . -68.71(17) ?
C20 C5 C6 C17 . . . . 54.19(16) ?
C4 C5 C6 C17 . . . . 179.20(13) ?
C8 O2 C7 O4 . . . . 8.8(2) ?
C8 O2 C7 C6 . . . . -173.09(14) ?
C17 C6 C7 O4 . . . . 32.1(2) ?
C5 C6 C7 O4 . . . . -93.5(2) ?
C17 C6 C7 O2 . . . . -145.92(14) ?
C5 C6 C7 O2 . . . . 88.46(16) ?
C3 C4 C11 C12 . . . . -35.5(2) ?
C22 C4 C11 C12 . . . . 83.7(2) ?
C5 C4 C11 C12 . . . . -163.67(18) ?
C3 C4 C11 C16 . . . . 150.13(14) ?
C22 C4 C11 C16 . . . . -90.65(15) ?
C5 C4 C11 C16 . . . . 21.98(16) ?
C16 C11 C12 C13 . . . . -0.4(3) ?
C4 C11 C12 C13 . . . . -174.11(16) ?
C11 C12 C13 C14 . . . . 1.9(3) ?
C12 C13 C14 C15 . . . . -1.5(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C5 N1 C16 C15 . . . . 165.11(16) ?
C5 N1 C16 C11 . . . . -16.64(18) ?
C14 C15 C16 N1 . . . . 179.96(16) ?
C14 C15 C16 C11 . . . . 1.9(2) ?
C12 C11 C16 N1 . . . . -179.89(16) ?
C4 C11 C16 N1 . . . . -4.80(18) ?
C12 C11 C16 C15 . . . . -1.5(3) ?
C4 C11 C16 C15 . . . . 173.59(15) ?
C7 C6 C17 C18 . . . . 171.91(13) ?
C5 C6 C17 C18 . . . . -60.87(17) ?
C6 C17 C18 C21 . . . . -174.16(14) ?
C6 C17 C18 C19 . . . . 61.49(17) ?
C21 C18 C19 C20 . . . . 177.88(14) ?
C17 C18 C19 C20 . . . . -57.83(17) ?
C18 C19 C20 C5 . . . . 55.38(18) ?
N1 C5 C20 C19 . . . . 70.83(17) ?
C6 C5 C20 C19 . . . . -51.86(17) ?
C4 C5 C20 C19 . . . . -176.99(13) ?
C23 O5 C22 O6 . . . . 2.9(2) ?
C23 O5 C22 C4 . . . . -176.83(13) ?
C11 C4 C22 O6 . . . . 36.9(2) ?
C3 C4 C22 O6 . . . . 161.44(16) ?
C5 C4 C22 O6 . . . . -71.32(19) ?
C11 C4 C22 O5 . . . . -143.32(14) ?
C3 C4 C22 O5 . . . . -18.79(19) ?
C5 C4 C22 O5 . . . . 108.45(14) ?
C22 O5 C23 C24 . . . . 63.79(18) ?
C22 O5 C23 C26 . . . . -60.68(19) ?
C22 O5 C23 C25 . . . . -179.17(14) ?
